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COMGENEX-ZINC06677147

 MMsINC code: MMs01179590
Type: Neutral
Formula: C24H37N3O4
SMILES:   O1CCN(CC1)CCN(C(=O)C1CC1c1ccccc1)CC(NC(OC(C)(C)C)=O)C
InChI:   InChI=1/C24H37N3O4/c1-18(25-23(29)31-24(2,3)4)17-27(11-10-26-12-14-30-15-13-26)22(28)21-16-20(21)19-8-6-5-7-9-19/h5-9,18,20-21H,10-17H2,1-4H3,(H,25,29)/t18-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.577 g/mol  logS: -3.21574  SlogP: 2.8641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242015  Sterimol/B1: 2.40531  Sterimol/B2: 4.63589  Sterimol/B3: 7.73806
  Sterimol/B4: 8.40138  Sterimol/L: 17.4643 
 
 Surface and Volume Properties
  Accessible surface: 770.56  Positive charged surface: 545.642  Negative charged surface: 224.918  Volume: 444.875
  Hydrophobic surface: 624.37  Hydrophilic surface: 146.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01179591
COMGENEX-ZINC06677147